8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 791802
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12C(=O)N(CCN1CCN(c1nc(c3c(O)cccc3)nc(c1)C)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H23N5O2/c1-13-11-17(21-18(20-13)14-5-3-4-6-16(14)25)24-10-9-23-8-7-22(2)19(26)15(23)12-24/h3-6,11,15,25H,7-10,12H2,1-2H3
• InChIKey: RDNATYUXFJXZNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 7.352635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5905445
• LogD (pH = 7.4): 1.8089153
• Log P: 1.9599344
• 摩尔折射率: 110.9745 cm^3
• 极化性: 38.330544 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.41
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2